CID 9543013

3-phenanthrylsulfate

Structural Information

Molecular Formula

C₁₄H₁₀O₄S

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)OS(=O)(=O)O

InChI

InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)

InChIKey

DFCZQECVFFVKDE-UHFFFAOYSA-N

Compound name

phenanthren-3-yl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 34
Patents: 274.02997 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.037246	155.4
[M+Na]+	297.019188	166.4
[M-H]-	273.022694	160.5
[M+NH4]+	292.063793	173.7
[M+K]+	312.993128	161.8
[M+H-H2O]+	257.027230	149.5
[M+HCOO]-	319.028171	172.5
[M+CH3COO]-	333.043821	192.2
[M+Na-2H]-	295.004636	165.1
[M]+	274.02942142	161.3
[M]-	274.03051858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe